
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
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data_CSD_CIF_HOGNAT
_audit_creation_date 2009-03-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HOGNAT
_database_code_depnum_ccdc_archive 'CCDC 678953'
_chemical_formula_sum 'C170.8 H177.5 B1 Cu1 F4 N22 O21.36'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 19.457(2)
_cell_length_b 22.679(2)
_cell_length_c 23.441(2)
_cell_angle_alpha 117.311(6)
_cell_angle_beta 109.269(7)
_cell_angle_gamma 93.354(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cu 1.52
F 0.64
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.61666(7) 0.65956(6) 0.48182(6)
N1 N 0.5542(5) 0.4837(5) 0.2228(4)
N2 N 0.7676(4) 0.5935(4) 0.2955(3)
C1 C 0.4380(7) 0.5270(7) 0.0658(6)
C2 C 0.4818(8) 0.5661(6) 0.2496(6)
C3 C 0.5133(7) 0.5201(7) 0.0877(6)
N3 N 0.6927(6) 0.4685(4) 0.2466(4)
H1 H 0.67750 0.50500 0.25240
N4 N 0.8561(4) 0.8287(3) 0.6936(4)
H2 H 0.80900 0.82770 0.68030
O1 O 0.6252(3) 0.7502(3) 0.2556(3)
N5 N 0.7287(4) 0.6696(3) 0.5332(3)
N6 N 0.5313(5) 0.6805(5) 0.5091(4)
C4 C 0.4862(8) 0.4922(5) 0.2081(5)
O2 O 0.4168(5) 0.5781(3) 0.2370(3)
N7 N 0.5430(5) 0.6116(4) 0.2968(4)
H3 H 0.58490 0.60010 0.30170
N8 N 0.6028(5) 0.4512(4) 0.0734(3)
H4 H 0.63420 0.49080 0.10100
C5 C 0.5628(7) 0.4180(6) 0.1912(5)
O3 O 0.3713(5) 0.3188(3) 0.0776(4)
O4 O 0.9853(4) 0.6799(3) 0.4471(3)
N9 N 0.6859(5) 0.6643(3) 0.2521(4)
H5 H 0.67900 0.62050 0.22960
O5 O 0.7681(4) 0.6643(3) 0.8087(3)
O6 O 0.6050(4) 0.8894(3) 0.5129(4)
C6 C 0.5264(7) 0.4522(7) 0.0530(5)
C7 C 0.7747(9) 0.6945(4) 0.5115(5)
C8 C 0.4915(8) 0.6475(5) 0.1517(5)
H6 H 0.48580 0.69180 0.17380
C9 C 0.4315(8) 0.5949(8) 0.1016(7)
N10 N 0.6220(6) 0.8269(4) 0.5638(4)
H7 H 0.65300 0.81240 0.58700
C10 C 0.4688(7) 0.3954(6) 0.0012(5)
H8 H 0.47810 0.35260 -0.02090
C11 C 0.8023(6) 0.6602(5) 0.3293(5)
O7 O 0.9447(5) 0.7957(4) 0.7566(4)
N11 N 0.7614(7) 0.8093(4) 0.7471(4)
C12 C 0.6273(6) 0.6909(6) 0.2302(5)
C13 C 0.3945(7) 0.4042(6) -0.0172(5)
H9 H 0.35410 0.36620 -0.05000
C14 C 0.4215(6) 0.4409(6) 0.1603(5)
H10 H 0.37460 0.45070 0.15080
C15 C 0.7272(8) 0.7151(4) 0.4605(4)
H11 H 0.74440 0.76450 0.48350
H12? H 0.74090 0.69590 0.42060
N12 N 0.7709(8) 0.8632(4) 0.6063(5)
O8 O 0.8037(4) 0.4361(3) 0.2807(3)
C16 C 0.6375(7) 0.4098(6) 0.2086(5)
C17 C 0.5001(7) 0.3614(6) 0.1438(5)
C18 C 0.5634(7) 0.6344(7) 0.1702(6)
C19 C 0.8730(6) 0.6920(5) 0.3802(5)
C20 C 0.7316(9) 0.8832(6) 0.5659(7)
C21 C 0.8438(11) 0.8756(5) 0.6207(5)
O9 O 0.8675(5) 0.9640(4) 0.5307(4)
N13 N 0.7105(8) 0.9771(4) 0.7288(4)
C22 C 0.7187(8) 0.4184(7) 0.0925(5)
O10 O 0.6020(3) 0.3383(4) 0.0170(3)
N14 N 0.5512(7) 0.5613(5) 0.4273(4)
C23 C 0.6358(11) 0.9599(6) 0.7093(7)
O11 O 0.3565(5) 0.5981(4) 0.0775(3)
C24 C 0.8340(8) 0.6441(4) 0.5951(4)
H13 H 0.85400 0.62460 0.62220
C25 C 0.8500(7) 0.6977(5) 0.5311(5)
H14 H 0.87960 0.71630 0.51640
C26 C 0.6207(5) 0.7282(4) 0.3910(4)
H15 H 0.64930 0.72850 0.36410
H16 H 0.61830 0.77480 0.41920
C27 C 0.8931(8) 0.8556(4) 0.6672(5)
C28 C 0.5436(5) 0.6832(5) 0.3431(5)
H17 H 0.51590 0.68370 0.37090
H18 H 0.51790 0.70170 0.31440
N15 N 0.9215(7) 0.9695(5) 0.8591(5)
N16 N 0.6567(5) 0.7013(4) 0.4361(4)
C29 C 0.8847(6) 0.5800(6) 0.3609(5)
H19 H 0.91250 0.55040 0.36870
C30 C 0.6864(11) 1.0462(5) 0.6719(5)
O12 O 0.5658(8) 1.0506(4) 0.6130(4)
C31 C 0.8107(7) 0.5544(5) 0.3129(5)
C32 C 0.4814(10) 0.5609(8) 0.4315(6)
C33 C 0.7564(6) 0.7032(6) 0.3083(5)
N17 N 0.6573(5) 0.8770(4) 0.7441(4)
H20 H 0.70150 0.89110 0.74830
C34 C 0.6339(8) 0.3978(7) 0.0564(5)
C35 C 0.7868(7) 0.7715(5) 0.3439(6)
H21 H 0.75880 0.79910 0.33190
N18 N 0.7497(6) 0.4827(5) 0.1165(4)
O13 O 0.8766(4) 0.3566(5) 0.1606(4)
C36 C 0.4281(7) 0.3749(6) 0.1270(5)
C37 C 0.8189(9) 0.7809(5) 0.7543(4)
C38 C 0.9161(6) 0.6477(6) 0.3963(5)
C39 C 0.6520(12) 0.8693(5) 0.5479(6)
C40 C 0.812(1) 1.0382(5) 0.7300(5)
C41 C 0.9019(5) 0.7619(6) 0.4146(5)
H22 H 0.95070 0.78180 0.44900
N19 N 0.8594(8) 1.0151(4) 0.7709(5)
H23 H 0.83570 0.99050 0.78090
C42 C 0.8308(7) 0.7340(5) 0.7771(4)
H24 H 0.87440 0.71850 0.78370
C43 C 0.5239(6) 0.7480(6) 0.5588(5)
H25 H 0.47260 0.74340 0.55520
H26 H 0.55640 0.76070 0.60630
C44 C 0.5842(9) 0.2881(5) 0.1370(6)
H27 H 0.59300 0.24460 0.12030
C45 C 0.6471(6) 0.3464(7) 0.1832(5)
H28 H 0.69550 0.34000 0.19580
O14 O 0.5386(6) 0.8947(4) 0.7139(5)
C46 C 0.7584(8) 0.6438(4) 0.5774(5)
C47 C 0.3820(6) 0.4683(9) 0.0129(6)
H29 H 0.33310 0.47270 -0.00310
C48 C 0.881(1) 0.9087(5) 0.5955(6)
C49 C 0.7359(9) 1.0194(6) 0.7109(5)
C50 C 0.7092(9) 0.7915(5) 0.7639(4)
C51 C 0.7085(8) 0.7410(5) 0.7841(5)
C52 C 0.8433(7) 1.0777(5) 0.7101(6)
H30 H 0.89480 1.08790 0.72240
C53 C 0.8800(11) 0.8030(5) 0.7370(6)
N20 N 0.5730(4) 0.5727(6) 0.1402(4)
C54 C 0.7572(8) 0.3699(5) 0.1013(5)
H31 H 0.73300 0.32400 0.08010
C55 C 0.8807(6) 0.6700(4) 0.5764(5)
H32 H 0.93140 0.67030 0.59200
C56 C 0.9680(8) 0.8642(5) 0.6808(5)
H33 H 0.99740 0.85000 0.71000
C57 C 0.9337(12) 1.0238(6) 0.7974(7)
C58 C 0.8367(11) 0.9323(6) 0.5542(7)
C59 C 0.6475(9) 0.7226(5) 0.7954(5)
H34 H 0.64570 0.68870 0.80720
C60 C 0.7612(11) 0.9197(5) 0.5386(5)
H35 H 0.72950 0.93440 0.51110
C61 C 0.8258(8) 0.5038(7) 0.1519(6)
C62 C 0.5132(9) 0.2934(5) 0.1168(5)
H36 H 0.47330 0.25450 0.08630
C63 C 0.8587(7) 0.8025(5) 0.3983(5)
H37 H 0.87720 0.84990 0.42300
C64 C 0.7708(9) 0.7125(5) 0.7893(4)
C65 C 0.5890(7) 0.7543(5) 0.7895(5)
H38 H 0.54930 0.74220 0.79890
C66 C 1.0034(7) 0.8941(5) 0.6519(6)
H39 H 1.05400 0.89780 0.65970
C67 C 1.1053(6) 0.6876(5) 0.5282(6)
H40 H 1.13800 0.65980 0.53940
C68 C 0.3386(6) 0.6634(7) 0.1101(8)
H41 H 0.38100 0.69990 0.12580
H42 H 0.29590 0.66530 0.07550
C69 C 0.9013(17) 0.9134(7) 0.9254(7)
C70 C 0.6088(10) 1.0265(6) 0.6538(7)
C71 C 0.6470(9) 0.8237(5) 0.7585(4)
C72 C 0.6029(9) 0.9085(6) 0.7241(6)
C73 C 0.4751(6) 0.6277(7) 0.4787(6)
H43 H 0.43130 0.63700 0.45260
H44? H 0.46510 0.62460 0.51520
C74 C 1.0194(18) 0.9362(7) 0.9209(7)
C75 C 0.8255(6) 0.6267(5) 0.8064(5)
H45 H 0.87380 0.65670 0.84310
H46 H 0.82930 0.60890 0.76150
C76 C 0.5435(8) 0.8034(5) 0.5458(5)
H47 H 0.51590 0.78750 0.49640
H48 H 0.52620 0.84220 0.57210
C77 C 0.7044(6) 0.6146(4) 0.5961(4)
H49 H 0.65500 0.61840 0.57380
H50 H 0.71970 0.63950 0.64600
H51 H 0.70360 0.56730 0.58040
C78 C 0.5840(7) 0.9844(5) 0.6747(6)
H52 H 0.53340 0.97260 0.66560
C79 C 0.5633(8) 0.5025(9) 0.3901(7)
C80 C 0.5876(6) 0.8032(5) 0.7700(5)
H53 H 0.54650 0.82220 0.76470
C81 C 0.7205(10) 1.0872(6) 0.6531(6)
H54 H 0.69000 1.10420 0.62750
O15 O 0.7917(7) 0.8835(6) 0.9186(4)
O16 O 0.9788(5) 1.0557(4) 0.7867(4)
C82 C 1.0315(6) 0.6378(5) 0.4664(5)
H55 H 1.04170 0.60570 0.42710
H56 H 1.00580 0.61210 0.48020
C83 C 0.9547(12) 0.9182(6) 0.6096(7)
H57 H 0.97520 0.94060 0.59200
C84 C 0.8706(9) 0.4631(8) 0.1702(7)
C85 C 0.2979(8) 0.3291(5) 0.0544(5)
H58 H 0.29940 0.36460 0.04240
H59 H 0.28000 0.34360 0.09160
C86 C 0.4811(10) 1.0316(8) 0.5889(8)
H60 H 0.45680 1.03650 0.54850
H61 H 0.46400 0.98420 0.57550
C87 C 1.1476(6) 0.7317(5) 0.5120(5)
H62 H 1.19140 0.76300 0.55330
H63 H 1.11560 0.75700 0.49710
H64 H 1.16260 0.70310 0.47530
C88 C 0.8318(8) 0.3952(8) 0.1428(6)
C89 C 0.6396(8) 0.5033(4) 0.3870(5)
H65 H 0.66970 0.54970 0.41410
H66 H 0.63380 0.48410 0.33920
H67 H 0.66400 0.47680 0.40580
C90 C 0.5076(10) 0.4401(6) 0.3525(6)
H68 H 0.51650 0.39890 0.32440
N21 N 0.8086(12) 0.6177(7) 0.1582(9)
C91 C 0.9952(17) 0.8771(7) 0.9802(7)
H69 H 1.00890 0.85390 1.00460
C92 C 0.9446(14) 0.9440(7) 0.9026(8)
C93 C 0.7946(11) 1.1026(6) 0.6702(6)
H70 H 0.81440 1.12940 0.65620
C94 C 0.9750(17) 0.9966(6) 0.8443(7)
C95 C 0.4279(8) 0.5050(9) 0.3985(8)
H71 H 0.38180 0.50760 0.40190
C96 C 0.4619(12) 1.0759(7) 0.6453(8)
H72 H 0.48310 1.06800 0.68460
O17 O 0.8093(6) 0.9658(6) 0.9004(5)
C97 C 0.8039(8) 0.5684(6) 0.8169(6)
H73 H 0.80310 0.58840 0.86370
C98 C 0.3221(12) 0.6743(9) 0.1663(9)
H74 H 0.36820 0.67790 0.20270
C99 C 0.2454(8) 0.2628(7) -0.0090(7)
H75 H 0.26300 0.24720 -0.04700
C100 C 0.8769(12) 1.0295(10) 0.4722(11)
H76 H 0.89060 0.99290 0.43790
C101 C 1.0495(13) 0.9966(9) 0.8644(10)
H77 H 1.08320 1.01490 0.85290
C102 C 0.9247(14) 0.8849(8) 0.9607(7)
H78 H 0.89150 0.86840 0.97390
N22 N 0.8286(14) 0.9259(8) 0.9129(6)
C103 C 0.8220(8) 0.9927(6) 0.4904(7)
H79 H 0.79970 1.02550 0.51800
H80 H 0.78190 0.95650 0.44770
C104 C 0.9468(10) 0.4855(9) 0.2124(8)
H81 H 0.97350 0.45660 0.22300
C105 C 0.8408(6) 0.2894(6) 0.1429(6)
H82 H 0.79780 0.29210 0.15540
H83 H 0.82280 0.25860 0.09270
C106 C 0.8656(9) 0.5723(9) 0.1791(8)
C107 C 0.9821(8) 0.5536(12) 0.2383(8)
H84 H 1.03340 0.56970 0.26630
O18 O 0.8077(7) 0.6038(5) 0.1035(7)
C108 C 1.0506(11) 0.9050(8) 0.9633(6)
H85 H 1.10060 0.90310 0.97800
C109 C 0.7332(7) 0.5219(6) 0.7677(7)
H86 H 0.72250 0.48950 0.78120
H87 H 0.73440 0.49800 0.72210
H88 H 0.69490 0.54660 0.76640
C110 C 0.2606(7) 0.6168(9) 0.1513(9)
H89 H 0.25470 0.62750 0.19380
H90 H 0.27500 0.57420 0.13390
H91 H 0.21400 0.61270 0.11700
O19 O 0.8337(8) 0.6672(9) 0.2045(9)
C111 C 0.9355(8) 0.3105(8) 0.2579(8)
H92 H 0.97540 0.29370 0.27760
H93 H 0.95610 0.35420 0.26540
H94 H 0.90100 0.31540 0.28020
C112 C 0.8949(9) 0.261(1) 0.1809(12)
H95 H 0.87510 0.21390 0.16820
C113 C 1.0889(7) 0.7317(6) 0.5938(5)
H96 H 1.13500 0.76210 0.63260
H97 H 1.06660 0.70220 0.60540
H98 H 1.05490 0.75810 0.58390
C114 C 0.2374(9) 0.2103(7) 0.0096(7)
H99 H 0.20620 0.16780 -0.03170
H100 H 0.21460 0.22430 0.04280
H101 H 0.28600 0.20420 0.03000
C115 C 0.4389(9) 0.4423(8) 0.3589(8)
H102 H 0.40150 0.40220 0.33680
C116 C 0.8685(8) 0.5312(7) 0.8168(8)
H103 H 0.85940 0.49590 0.82710
H104 H 0.91550 0.56360 0.85170
H105 H 0.87040 0.51120 0.77150
C117 C 0.7697(8) 0.4789(5) 0.2775(4)
C118 C 0.943(1) 0.5983(7) 0.2237(8)
H106 H 0.96730 0.64380 0.24270
C119 C 0.3016(10) 0.7502(9) 0.1981(8)
H107 H 0.29230 0.76010 0.23900
H108 H 0.25760 0.74920 0.16320
H109 H 0.34310 0.78510 0.21060
C120 C 0.3765(10) 1.0511(11) 0.6130(13)
H110 H 0.35730 1.07640 0.64750
H111 H 0.36240 1.00320 0.59720
H112 H 0.35590 1.05800 0.57390
C121 C 0.8274(11) 1.0601(11) 0.4330(12)
H113 H 0.78950 1.02380 0.38950
H114 H 0.85780 1.08650 0.42360
H115 H 0.80370 1.08920 0.46120
C122 C 0.9463(15) 1.0735(14) 0.5309(15)
H116 H 0.97430 1.04680 0.54710
H117 H 0.93550 1.10770 0.56800
H118 H 0.97530 1.09560 0.51680
C123 C 0.1706(9) 0.2723(7) -0.0316(9)
H119 H 0.17030 0.30480 -0.04700
H120 H 0.15520 0.28900 0.00680
H121 H 0.13650 0.22930 -0.06950
C124 C 0.0712(10) 0.7592(6) 0.3464(5)
H122 H 0.06720 0.77200 0.38870
C125 C 0.1235(7) 0.7230(6) 0.3296(9)
H123 H 0.15450 0.71140 0.36060
C126 C 0.1295(6) 0.7039(4) 0.2663(11)
H124 H 0.16450 0.67960 0.25500
C127 C 0.0832(10) 0.7211(6) 0.2199(6)
H125 H 0.08720 0.70840 0.17750
C128 C 0.0309(7) 0.7574(6) 0.2367(8)
H126 H -0.00010 0.76890 0.20560
C129 C 0.0249(6) 0.7764(4) 0.300(1)
H127 H -0.01010 0.80070 0.31130
C130 C 0.6289(11) 0.2114(7) 0.2806(11)
H128 H 0.59990 0.16690 0.24760
C131 C 0.6827(14) 0.2411(13) 0.2683(7)
H129 H 0.68970 0.21650 0.22700
C132 C 0.7261(9) 0.3077(14) 0.3175(14)
H130 H 0.76210 0.32760 0.30930
C133 C 0.7157(8) 0.3445(6) 0.3792(10)
H131 H 0.74470 0.38900 0.41210
C134 C 0.6618(11) 0.3148(12) 0.3915(9)
H132 H 0.65490 0.33940 0.43270
C135 C 0.6185(8) 0.2482(13) 0.3422(15)
H133 H 0.58240 0.22840 0.35050
C136 C 0.6558(11) 0.1243(9) 0.8752(7)
H134 H 0.64490 0.11690 0.83040
C137 C 0.6976(10) 0.0856(7) 0.8977(12)
H135 H 0.71460 0.05240 0.86790
C138 C 0.7139(8) 0.0966(9) 0.9647(14)
H136 H 0.74180 0.07080 0.97980
C139 C 0.6884(11) 0.1463(11) 1.0092(8)
H137 H 0.69930 0.15370 1.05410
C140 C 0.6466(10) 0.1850(7) 0.9867(9)
H138 H 0.62960 0.21830 1.01650
C141 C 0.6304(8) 0.1740(7) 0.9197(10)
H139 H 0.60240 0.19990 0.90470
C142 C 0.9297(13) 0.2115(8) 0.9136(7)
H140 H 0.94380 0.17370 0.88610
C143 C 0.8633(10) 0.2026(7) 0.9223(7)
H141 H 0.83300 0.15870 0.90060
C144 C 0.8422(8) 0.2591(12) 0.9634(11)
H142 H 0.79780 0.25310 0.96920
C145 C 0.8875(13) 0.3247(9) 0.9958(8)
H143 H 0.87330 0.36260 1.02330
C146 C 0.9539(11) 0.3337(7) 0.9871(9)
H144 H 0.98420 0.37750 1.00880
C147 C 0.9750(8) 0.2771(12) 0.9461(11)
H145 H 1.01940 0.28310 0.94030
C148 C 0.3098(5) 0.7118(12) 0.4371(12)
H146 H 0.28670 0.68430 0.44850
C149 C 0.3306(8) 0.6821(4) 0.3807(9)
H147 H 0.32150 0.63470 0.35450
C150 C 0.3651(9) 0.7233(15) 0.3636(6)
H148 H 0.37910 0.70350 0.32590
C151 C 0.3788(5) 0.7942(13) 0.4028(14)
H149 H 0.40180 0.82180 0.39140
C152 C 0.3579(8) 0.8239(4) 0.4592(11)
H150 H 0.36700 0.87130 0.48540
C153 C 0.3234(9) 0.7827(13) 0.4763(5)
H151 H 0.30950 0.80260 0.51400
C154 C 0.9605(14) 0.2704(8) 0.1478(7)
H152 H 0.93840 0.24240 0.09760
H153 H 0.97520 0.31750 0.16110
H154 H 1.00390 0.25640 0.16640
O20 O 1.1405(12) 0.9640(6) 0.9234(5)
C155 C 1.0668(15) 0.9669(9) 0.9025(9)
B1 B 0.7962(12) 0.4711(11) 0.5912(11)
F1 F 0.8403(6) 0.4264(6) 0.6101(9)
F2 F 0.7885(8) 0.4797(6) 0.5309(6)
C156 C 1.1947(14) 0.9961(11) 0.9137(12)
H155 H 1.24460 1.00500 0.94790
H156 H 1.18560 1.03890 0.91710
F3 F 0.7181(8) 0.4479(7) 0.5825(8)
F4 F 0.8499(9) 0.5339(6) 0.6570(6)
O21 O 1.034(2) 0.4665(13) 0.963(2)
C157 C 0.639(3) 0.086(3) 0.226(3)
H157 H 0.64360 0.10470 0.19930
C158 C 0.588(3) 0.024(3) 0.195(2)
H158 H 0.55830 0.00050 0.14710
C159 C 0.581(2) -0.004(2) 0.235(3)
H159 H 0.54650 -0.04580 0.21450
C160 C 0.625(3) 0.031(3) 0.307(3)
H160 H 0.61990 0.01220 0.33410
C161 C 0.676(2) 0.093(2) 0.338(2)
H161 H 0.70520 0.11640 0.38630
C162 C 0.683(3) 0.1209(19) 0.298(3)
H162 H 0.71700 0.16260 0.31890
C163 C 0.7293(12) 0.8423(15) 0.2071(11)
H163 H 0.68320 0.81460 0.19370
C164 C 0.7344(17) 0.9091(17) 0.2203(14)
H164 H 0.69170 0.92610 0.21570
C165 C 0.803(2) 0.9506(10) 0.2404(13)
H165 H 0.80670 0.99520 0.24920
C166 C 0.8671(15) 0.9252(12) 0.2472(10)
H166 H 0.91310 0.95300 0.26060
C167 C 0.8619(12) 0.8584(13) 0.2341(10)
H167 H 0.90460 0.84150 0.23870
C168 C 0.7931(15) 0.8170(9) 0.2140(9)
H168 H 0.78960 0.77230 0.20520
C169 C 0.4882(6) 1.1507(6) 0.6700(6)
H169 H 0.47750 1.17820 0.71010
H170 H 0.46260 1.15940 0.63310
H171 H 0.54140 1.16210 0.68270
C170 C 1.186(3) 0.944(2) 0.840(2)
H172 H 1.13930 0.94490 0.80730
C171 C 1.245(5) 0.995(4) 0.854(7)
H173 H 1.22920 1.03620 0.86180
H174 H 1.25900 0.97830 0.81480
H175 H 1.28780 1.00440 0.89520
O22? O 0.954(2) 0.469(2) 0.937(2)
C172 C 0.0243(6) 0.4715(4) 0.4456(5)
H176 H 0.03960 0.45240 0.40880
C173 C -0.0504(6) 0.4643(5) 0.4334(6)
H177 H -0.08580 0.43930 0.38730
C174 C 0.0755(7) 0.5075(5) 0.5135(5)
H178 H 0.12670 0.51300 0.52390
C175 C 1.4730(16) 1.1071(10) 1.0328(11)
H179 H 1.47900 1.12800 1.00810
C176 C 1.5318(12) 1.0850(11) 1.0635(12)
H180 H 1.57720 1.09110 1.05920
C177 C 1.5229(12) 1.0538(10) 1.1004(10)
H181 H 1.56220 1.03900 1.12090
C178 C 1.4550(14) 1.0446(9) 1.1068(9)
H182 H 1.44900 1.02380 1.13160
C179 C 1.3962(11) 1.0667(9) 1.0762(10)
H183 H 1.35080 1.06060 1.08040
C180 C 1.4052(13) 1.098(1) 1.0392(10)
H184 H 1.36580 1.11270 1.01870
O23? O 0.963(4) 0.462(4) 1.032(3)
C181 C 1.189(4) 0.878(2) 0.817(3)
H185 H 1.14590 0.85300 0.81450
H186 H 1.23400 0.87650 0.84840
H187 H 1.18950 0.85880 0.77100
C172A C -0.0243(6) 0.5285(4) 0.5544(5)
H176A H -0.03960 0.54760 0.59120
C173A C 0.0504(6) 0.5357(5) 0.5666(6)
H177A H 0.08580 0.56070 0.61270
C174A C -0.0755(7) 0.4925(5) 0.4865(5)
H178A H -0.12670 0.48700 0.47610
#END
